#------------------------------------------------------------------------------
#$Date: 2022-05-31 00:38:39 +0200 (Tue 31 de May de 2022) $
#$Revision: 275693 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/50/7245002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245002
loop_
_publ_author_name
'Singh, Amita'
'Singh, Ayushi'
'Srivastava, Devyani'
'Kociok-Köhn, Gabriele'
'Köhn, Randolf D.'
'Kumar, Abhinav'
'Muddassir, Mohd.'
_publ_section_title
;
 New di-n-butyltin(iv)-bis-(1-alkoxy-isoquinoline-4-nitrile thiolate):
 crystallographic and computational studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00536K
_journal_year                    2022
_chemical_formula_moiety         'C32 H36 N4 O2 S2 Sn'
_chemical_formula_sum            'C32 H36 N4 O2 S2 Sn'
_chemical_formula_weight         691.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-11-27 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.745(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5032(4)
_cell_length_b                   16.2167(5)
_cell_length_c                   16.3789(6)
_cell_measurement_reflns_used    10615
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0500
_cell_measurement_theta_min      3.9470
_cell_volume                     3196.39(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31507
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.338
_diffrn_reflns_theta_min         3.386
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyether'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0308P)²+3.4583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6699
_reflns_number_total             8499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00536k2.cif
_cod_data_source_block           Sn-Et
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245002
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.794
_oxdiff_exptl_absorpt_empirical_full_min 0.912
_oxdiff_exptl_absorpt_empirical_full_max 1.174
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn 0.73183(2) 0.27776(2) 0.25638(2) 0.02585(7) Uani 1 1 d . . . . .
S1 S 0.88775(7) 0.17943(5) 0.29993(5) 0.03329(18) Uani 1 1 d . . . . .
S2 S 0.64300(7) 0.22533(5) 0.36428(6) 0.03718(19) Uani 1 1 d . . . . .
O1 O 0.88994(19) 0.36774(13) 0.06158(14) 0.0364(5) Uani 1 1 d . . . . .
O2 O 0.42402(17) 0.44360(14) 0.17951(14) 0.0350(5) Uani 1 1 d . . . . .
N1 N 0.4375(3) 0.15715(19) 0.47205(19) 0.0442(7) Uani 1 1 d . . . . .
N2 N 0.5210(2) 0.34249(15) 0.26788(16) 0.0275(5) Uani 1 1 d . . . . .
N3 N 1.1539(3) 0.0762(2) 0.3226(2) 0.0597(10) Uani 1 1 d . . . . .
N4 N 0.8969(2) 0.27956(14) 0.17291(15) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.6301(3) 0.23255(19) 0.1383(2) 0.0322(7) Uani 1 1 d . . . . .
H1A H 0.576545 0.276089 0.111441 0.039 Uiso 1 1 calc R U . . .
H1B H 0.677741 0.221138 0.100210 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5662(3) 0.1551(2) 0.1464(2) 0.0443(9) Uani 1 1 d . . . . .
H2A H 0.618817 0.112419 0.176784 0.053 Uiso 1 1 calc R U . . .
H2B H 0.513725 0.167244 0.180472 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5025(4) 0.1220(2) 0.0609(3) 0.0539(10) Uani 1 1 d . . . . .
H3A H 0.556245 0.104379 0.029761 0.065 Uiso 1 1 calc R U . . .
H3B H 0.457303 0.167238 0.028200 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4263(4) 0.0499(3) 0.0649(3) 0.0696(13) Uani 1 1 d . . . . .
H4A H 0.389043 0.031433 0.007220 0.104 Uiso 1 1 calc R U . . .
H4B H 0.370524 0.067337 0.093372 0.104 Uiso 1 1 calc R U . . .
H4C H 0.470252 0.004458 0.096659 0.104 Uiso 1 1 calc R U . . .
C5 C 0.8019(3) 0.3948(2) 0.3004(2) 0.0394(8) Uani 1 1 d . . . . .
H5A H 0.882162 0.392436 0.303854 0.047 Uiso 0.724(7) 1 calc R U P A 1
H5B H 0.768259 0.436125 0.256394 0.047 Uiso 0.724(7) 1 calc R U P A 1
H5C H 0.864276 0.408402 0.276223 0.047 Uiso 0.276(7) 1 calc R U P A 2
H5D H 0.745316 0.438993 0.285182 0.047 Uiso 0.276(7) 1 calc R U P A 2
C6 C 0.7914(4) 0.4262(3) 0.3816(3) 0.0375(13) Uani 0.724(7) 1 d . . P A 1
H6A H 0.714296 0.417516 0.384830 0.045 Uiso 0.724(7) 1 calc R U P A 1
H6B H 0.806158 0.486254 0.384778 0.045 Uiso 0.724(7) 1 calc R U P A 1
C7 C 0.8710(5) 0.3841(4) 0.4563(4) 0.0505(16) Uani 0.724(7) 1 d . . P A 1
H7A H 0.948399 0.393959 0.454326 0.061 Uiso 0.724(7) 1 calc R U P A 1
H7B H 0.857485 0.323898 0.452937 0.061 Uiso 0.724(7) 1 calc R U P A 1
C8 C 0.8553(7) 0.4176(5) 0.5407(4) 0.072(2) Uani 0.724(7) 1 d . . P A 1
H8A H 0.907868 0.390262 0.588399 0.108 Uiso 0.724(7) 1 calc R U P A 1
H8B H 0.779169 0.406577 0.543181 0.108 Uiso 0.724(7) 1 calc R U P A 1
H8C H 0.868874 0.477184 0.543998 0.108 Uiso 0.724(7) 1 calc R U P A 1
C6A C 0.8464(15) 0.3831(10) 0.4050(9) 0.048(4) Uani 0.276(7) 1 d . . P A 2
H6C H 0.782914 0.365775 0.426344 0.058 Uiso 0.276(7) 1 calc R U P A 2
H6D H 0.902032 0.338121 0.417733 0.058 Uiso 0.276(7) 1 calc R U P A 2
C7A C 0.8969(11) 0.4584(8) 0.4517(8) 0.037(3) Uani 0.276(7) 1 d . . P A 2
H7C H 0.839248 0.501885 0.442749 0.045 Uiso 0.276(7) 1 calc R U P A 2
H7D H 0.956032 0.478405 0.426898 0.045 Uiso 0.276(7) 1 calc R U P A 2
C8A C 0.947(2) 0.4469(13) 0.5470(11) 0.091(8) Uani 0.276(7) 1 d . . P A 2
H8D H 0.957115 0.500913 0.574935 0.136 Uiso 0.276(7) 1 calc R U P A 2
H8E H 1.018579 0.418938 0.557338 0.136 Uiso 0.276(7) 1 calc R U P A 2
H8F H 0.896255 0.413507 0.569949 0.136 Uiso 0.276(7) 1 calc R U P A 2
C9 C 0.5217(3) 0.28388(19) 0.32863(19) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.4320(3) 0.27174(19) 0.36120(19) 0.0283(6) Uani 1 1 d . . . . .
C11 C 0.4361(3) 0.2077(2) 0.4231(2) 0.0332(7) Uani 1 1 d . . . . .
C12 C 0.3367(2) 0.32375(19) 0.33564(19) 0.0286(6) Uani 1 1 d . . . . .
C13 C 0.2434(3) 0.3178(2) 0.3682(2) 0.0347(7) Uani 1 1 d . . . . .
H13 H 0.241704 0.277042 0.409500 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1555(3) 0.3704(2) 0.3406(2) 0.0418(8) Uani 1 1 d . . . . .
H14 H 0.093232 0.365629 0.363130 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1555(3) 0.4311(2) 0.2800(2) 0.0433(9) Uani 1 1 d . . . . .
H15 H 0.094109 0.467520 0.262070 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2447(3) 0.4377(2) 0.2465(2) 0.0382(8) Uani 1 1 d . . . . .
H16 H 0.244420 0.478355 0.204610 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3362(2) 0.38461(18) 0.27390(19) 0.0278(6) Uani 1 1 d . . . . .
C18 C 0.4319(2) 0.38867(18) 0.24167(19) 0.0276(6) Uani 1 1 d . . . . .
C19 C 0.5215(3) 0.4654(2) 0.1520(2) 0.0344(7) Uani 1 1 d . . . . .
H19A H 0.499128 0.481012 0.091262 0.041 Uiso 1 1 calc R U . . .
H19B H 0.572530 0.417642 0.159018 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5785(3) 0.5360(2) 0.2042(3) 0.0472(9) Uani 1 1 d . . . . .
H20A H 0.643125 0.552456 0.185022 0.071 Uiso 1 1 calc R U . . .
H20B H 0.603015 0.519341 0.263910 0.071 Uiso 1 1 calc R U . . .
H20C H 0.526930 0.582488 0.198022 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9534(2) 0.21911(17) 0.22635(18) 0.0239(6) Uani 1 1 d . . . . .
C22 C 1.0559(2) 0.19135(18) 0.2224(2) 0.0270(6) Uani 1 1 d . . . . .
C23 C 1.1103(3) 0.1272(2) 0.2787(2) 0.0350(7) Uani 1 1 d . . . . .
C24 C 1.1083(2) 0.22712(18) 0.16309(19) 0.0268(6) Uani 1 1 d . . . . .
C25 C 1.2159(3) 0.2055(2) 0.1581(2) 0.0362(8) Uani 1 1 d . . . . .
H25 H 1.256490 0.163289 0.193478 0.043 Uiso 1 1 calc R U . . .
C26 C 1.2611(3) 0.2458(2) 0.1020(2) 0.0414(8) Uani 1 1 d . . . . .
H26 H 1.333910 0.231674 0.099471 0.050 Uiso 1 1 calc R U . . .
C27 C 1.2028(3) 0.3073(2) 0.0483(2) 0.0412(8) Uani 1 1 d . . . . .
H27 H 1.236478 0.335137 0.010604 0.049 Uiso 1 1 calc R U . . .
C28 C 1.0979(3) 0.3273(2) 0.0499(2) 0.0356(7) Uani 1 1 d . . . . .
H28 H 1.057063 0.367456 0.011797 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0498(3) 0.28840(18) 0.1083(2) 0.0291(6) Uani 1 1 d . . . . .
C30 C 0.9422(2) 0.31086(18) 0.11611(19) 0.0265(6) Uani 1 1 d . . . . .
C31 C 0.7827(3) 0.39788(19) 0.0648(2) 0.0328(7) Uani 1 1 d . . . . .
H31A H 0.786983 0.420470 0.121761 0.039 Uiso 1 1 calc R U . . .
H31B H 0.727432 0.352703 0.052693 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7502(3) 0.4642(2) -0.0011(2) 0.0452(9) Uani 1 1 d . . . . .
H32A H 0.679475 0.488696 0.001355 0.068 Uiso 1 1 calc R U . . .
H32B H 0.741937 0.440299 -0.057431 0.068 Uiso 1 1 calc R U . . .
H32C H 0.807818 0.506842 0.009723 0.068 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Sn C1 134.49(13) . . ?
C5 Sn S1 104.92(9) . . ?
C1 Sn S1 105.63(9) . . ?
C5 Sn S2 106.67(10) . . ?
C1 Sn S2 104.83(9) . . ?
S1 Sn S2 92.52(3) . . ?
C5 Sn N4 82.21(11) . . ?
C1 Sn N4 84.09(10) . . ?
S1 Sn N4 60.89(5) . . ?
S2 Sn N4 153.40(5) . . ?
C5 Sn N2 87.32(10) . . ?
C1 Sn N2 81.60(10) . . ?
S1 Sn N2 151.42(5) . . ?
S2 Sn N2 59.02(5) . . ?
N4 Sn N2 147.54(7) . . ?
C21 S1 Sn 92.54(9) . . ?
C9 S2 Sn 95.24(10) . . ?
C30 O1 C31 120.3(2) . . ?
C18 O2 C19 120.3(2) . . ?
C18 N2 C9 118.0(3) . . ?
C18 N2 Sn 153.2(2) . . ?
C9 N2 Sn 88.22(17) . . ?
C30 N4 C21 118.7(2) . . ?
C30 N4 Sn 151.10(19) . . ?
C21 N4 Sn 90.06(17) . . ?
C2 C1 Sn 113.8(2) . . ?
C2 C1 H1A 108.8 . . ?
Sn C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
Sn C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 111.8(3) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 114.4(4) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Sn 119.1(3) . . ?
C6A C5 Sn 103.8(5) . . ?
C6 C5 H5A 107.5 . . ?
Sn C5 H5A 107.5 . . ?
C6 C5 H5B 107.5 . . ?
Sn C5 H5B 107.5 . . ?
H5A C5 H5B 107.0 . . ?
C6A C5 H5C 111.0 . . ?
Sn C5 H5C 111.0 . . ?
C6A C5 H5D 111.0 . . ?
Sn C5 H5D 111.0 . . ?
H5C C5 H5D 109.0 . . ?
C5 C6 C7 112.1(4) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 110.4(5) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C6A C5 114.3(11) . . ?
C7A C6A H6C 108.7 . . ?
C5 C6A H6C 108.7 . . ?
C7A C6A H6D 108.7 . . ?
C5 C6A H6D 108.7 . . ?
H6C C6A H6D 107.6 . . ?
C6A C7A C8A 115.0(12) . . ?
C6A C7A H7C 108.5 . . ?
C8A C7A H7C 108.5 . . ?
C6A C7A H7D 108.5 . . ?
C8A C7A H7D 108.5 . . ?
H7C C7A H7D 107.5 . . ?
C7A C8A H8D 109.5 . . ?
C7A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
N2 C9 C10 122.1(3) . . ?
N2 C9 S2 116.9(2) . . ?
C10 C9 S2 121.0(2) . . ?
C9 C10 C12 120.2(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C10 C11 120.0(3) . . ?
N1 C11 C10 178.8(4) . . ?
C13 C12 C17 118.4(3) . . ?
C13 C12 C10 124.0(3) . . ?
C17 C12 C10 117.7(3) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 C18 122.9(3) . . ?
C12 C17 C18 117.0(3) . . ?
N2 C18 O2 120.6(3) . . ?
N2 C18 C17 124.8(3) . . ?
O2 C18 C17 114.5(3) . . ?
O2 C19 C20 108.6(3) . . ?
O2 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O2 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 121.8(3) . . ?
N4 C21 S1 116.4(2) . . ?
C22 C21 S1 121.8(2) . . ?
C21 C22 C24 120.2(3) . . ?
C21 C22 C23 119.4(3) . . ?
C24 C22 C23 120.4(3) . . ?
N3 C23 C22 179.2(4) . . ?
C29 C24 C25 118.5(3) . . ?
C29 C24 C22 117.7(3) . . ?
C25 C24 C22 123.8(3) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.4(3) . . ?
C24 C29 C30 117.5(3) . . ?
C28 C29 C30 122.1(3) . . ?
N4 C30 O1 121.1(3) . . ?
N4 C30 C29 124.1(3) . . ?
O1 C30 C29 114.8(3) . . ?
O1 C31 C32 106.9(3) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn C5 2.133(3) . ?
Sn C1 2.136(3) . ?
Sn S1 2.4694(8) . ?
Sn S2 2.4790(8) . ?
Sn N4 2.767(2) . ?
Sn N2 2.891(2) . ?
S1 C21 1.754(3) . ?
S2 C9 1.750(3) . ?
O1 C30 1.326(4) . ?
O1 C31 1.441(4) . ?
O2 C18 1.336(4) . ?
O2 C19 1.454(4) . ?
N1 C11 1.143(4) . ?
N2 C18 1.314(4) . ?
N2 C9 1.374(4) . ?
N3 C23 1.133(4) . ?
N4 C30 1.315(4) . ?
N4 C21 1.375(4) . ?
C1 C2 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.463(6) . ?
C5 C6A 1.663(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C6 C7 1.514(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.547(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6A C7A 1.489(19) . ?
C6A H6C 0.9900 . ?
C6A H6D 0.9900 . ?
C7A C8A 1.53(2) . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9 C10 1.381(4) . ?
C10 C12 1.427(4) . ?
C10 C11 1.443(4) . ?
C12 C13 1.411(4) . ?
C12 C17 1.412(4) . ?
C13 C14 1.368(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.434(4) . ?
C19 C20 1.489(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.377(4) . ?
C22 C24 1.433(4) . ?
C22 C23 1.434(4) . ?
C24 C29 1.404(4) . ?
C24 C25 1.413(4) . ?
C25 C26 1.370(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.358(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.433(4) . ?
C31 C32 1.499(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn C1 C2 C3 -175.7(3) . . . . ?
C1 C2 C3 C4 -173.4(4) . . . . ?
Sn C5 C6 C7 76.3(5) . . . . ?
C5 C6 C7 C8 -178.7(5) . . . . ?
Sn C5 C6A C7A -178.4(11) . . . . ?
C5 C6A C7A C8A -175.2(15) . . . . ?
C18 N2 C9 C10 1.0(4) . . . . ?
Sn N2 C9 C10 -173.4(3) . . . . ?
C18 N2 C9 S2 -178.3(2) . . . . ?
Sn N2 C9 S2 7.3(2) . . . . ?
Sn S2 C9 N2 -8.6(2) . . . . ?
Sn S2 C9 C10 172.1(2) . . . . ?
N2 C9 C10 C12 -3.6(5) . . . . ?
S2 C9 C10 C12 175.7(2) . . . . ?
N2 C9 C10 C11 178.2(3) . . . . ?
S2 C9 C10 C11 -2.5(4) . . . . ?
C9 C10 C12 C13 -177.4(3) . . . . ?
C11 C10 C12 C13 0.8(5) . . . . ?
C9 C10 C12 C17 2.7(4) . . . . ?
C11 C10 C12 C17 -179.0(3) . . . . ?
C17 C12 C13 C14 -0.5(5) . . . . ?
C10 C12 C13 C14 179.7(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C15 C16 C17 C18 -179.7(3) . . . . ?
C13 C12 C17 C16 0.3(4) . . . . ?
C10 C12 C17 C16 -179.8(3) . . . . ?
C13 C12 C17 C18 -179.6(3) . . . . ?
C10 C12 C17 C18 0.3(4) . . . . ?
C9 N2 C18 O2 -176.4(3) . . . . ?
Sn N2 C18 O2 -8.9(6) . . . . ?
C9 N2 C18 C17 2.3(4) . . . . ?
Sn N2 C18 C17 169.8(3) . . . . ?
C19 O2 C18 N2 -12.8(4) . . . . ?
C19 O2 C18 C17 168.4(3) . . . . ?
C16 C17 C18 N2 177.2(3) . . . . ?
C12 C17 C18 N2 -3.0(5) . . . . ?
C16 C17 C18 O2 -4.0(4) . . . . ?
C12 C17 C18 O2 175.8(3) . . . . ?
C18 O2 C19 C20 -89.2(3) . . . . ?
C30 N4 C21 C22 0.6(4) . . . . ?
Sn N4 C21 C22 -176.2(3) . . . . ?
C30 N4 C21 S1 -179.5(2) . . . . ?
Sn N4 C21 S1 3.69(19) . . . . ?
Sn S1 C21 N4 -4.1(2) . . . . ?
Sn S1 C21 C22 175.8(2) . . . . ?
N4 C21 C22 C24 1.8(4) . . . . ?
S1 C21 C22 C24 -178.1(2) . . . . ?
N4 C21 C22 C23 -179.0(3) . . . . ?
S1 C21 C22 C23 1.1(4) . . . . ?
C21 C22 C24 C29 -2.2(4) . . . . ?
C23 C22 C24 C29 178.6(3) . . . . ?
C21 C22 C24 C25 176.4(3) . . . . ?
C23 C22 C24 C25 -2.9(5) . . . . ?
C29 C24 C25 C26 1.6(5) . . . . ?
C22 C24 C25 C26 -177.0(3) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C26 C27 C28 C29 2.6(5) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C22 C24 C29 C28 178.5(3) . . . . ?
C25 C24 C29 C30 -178.3(3) . . . . ?
C22 C24 C29 C30 0.3(4) . . . . ?
C27 C28 C29 C24 -2.0(5) . . . . ?
C27 C28 C29 C30 176.1(3) . . . . ?
C21 N4 C30 O1 178.2(3) . . . . ?
Sn N4 C30 O1 -8.3(6) . . . . ?
C21 N4 C30 C29 -2.7(4) . . . . ?
Sn N4 C30 C29 170.8(3) . . . . ?
C31 O1 C30 N4 1.4(4) . . . . ?
C31 O1 C30 C29 -177.7(3) . . . . ?
C24 C29 C30 N4 2.2(5) . . . . ?
C28 C29 C30 N4 -176.0(3) . . . . ?
C24 C29 C30 O1 -178.6(3) . . . . ?
C28 C29 C30 O1 3.2(4) . . . . ?
C30 O1 C31 C32 176.8(3) . . . . ?
